tert-butyl 1-methyl-2-[(1-methylazonan-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidin-1-ium-1-carboxylate

C28H43F3N3O6S+ — CID 91397691

IUPACtert-butyl 1-methyl-2-[(1-methylazonan-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidin-1-ium-1-carboxylate
SMILESCN1CCCCCC(NC(=O)C2CCC(OS(=O)(=O)c3ccc(C(F)(F)F)cc3)C[N+]2(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H42F3N3O6S/c1-27(2,3)39-26(36)34(5)19-22(40-41(37,38)23-13-10-20(11-14-23)28(29,30)31)12-15-24(34)25(35)32-21-9-7-6-8-17-33(4)18-16-21/h10-11,13-14,21-22,24H,6-9,12,15-19H2,1-5H3/p+1
InChIKeyGRARAPXLXZEITH-UHFFFAOYSA-O
MW606.73 g/mol
LogP4.70
Rot. Bonds5

About tert-butyl 1-methyl-2-[(1-methylazonan-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidin-1-ium-1-carboxylate

tert-butyl 1-methyl-2-[(1-methylazonan-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidin-1-ium-1-carboxylate (PubChem CID 91397691) has the molecular formula C28H43F3N3O6S+ and a molecular weight of 606.73 g/mol. Its IUPAC name is tert-butyl 1-methyl-2-[(1-methylazonan-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-methyl-2-[(1-methylazonan-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidin-1-ium-1-carboxylate
PubChem CID91397691
Molecular FormulaC28H43F3N3O6S+
Molecular Weight606.73 g/mol
Exact Mass606.28
IUPAC Nametert-butyl 1-methyl-2-[(1-methylazonan-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidin-1-ium-1-carboxylate
SMILESCN1CCCCCC(NC(=O)C2CCC(OS(=O)(=O)c3ccc(C(F)(F)F)cc3)C[N+]2(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H42F3N3O6S/c1-27(2,3)39-26(36)34(5)19-22(40-41(37,38)23-13-10-20(11-14-23)28(29,30)31)12-15-24(34)25(35)32-21-9-7-6-8-17-33(4)18-16-21/h10-11,13-14,21-22,24H,6-9,12,15-19H2,1-5H3/p+1
InChIKeyGRARAPXLXZEITH-UHFFFAOYSA-O
XLogP4.70
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.73
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-methyl-2-[(1-methylazonan-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidin-1-ium-1-carboxylate?
The IUPAC name of tert-butyl 1-methyl-2-[(1-methylazonan-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidin-1-ium-1-carboxylate (CID 91397691) is tert-butyl 1-methyl-2-[(1-methylazonan-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 1-methyl-2-[(1-methylazonan-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl 1-methyl-2-[(1-methylazonan-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidin-1-ium-1-carboxylate is CN1CCCCCC(NC(=O)C2CCC(OS(=O)(=O)c3ccc(C(F)(F)F)cc3)C[N+]2(C)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 1-methyl-2-[(1-methylazonan-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidin-1-ium-1-carboxylate?
The InChIKey is GRARAPXLXZEITH-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H42F3N3O6S/c1-27(2,3)39-26(36)34(5)19-22(40-41(37,38)23-13-10-20(11-14-23)28(29,30)31)12-15-24(34)25(35)32-21-9-7-6-8-17-33(4)18-16-21/h10-11,13-14,21-22,24H,6-9,12,15-19H2,1-5H3/p+1.
What are the key properties of tert-butyl 1-methyl-2-[(1-methylazonan-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidin-1-ium-1-carboxylate?
tert-butyl 1-methyl-2-[(1-methylazonan-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidin-1-ium-1-carboxylate has a molecular weight of 606.73 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-methyl-2-[(1-methylazonan-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidin-1-ium-1-carboxylate is sourced from PubChem (CID 91397691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).